Vibrational Band Intensities of Hydrocarbons

Abstract

The experimental observables of a vibrational spectrum are depicted either in the form of their positions, i.e., frequency relating the energy required in a given quantum transition, or as the intensities of absorption and scattering related to their transition probabilities. Expressed in terms of molecular parameters, the frequencies depend on the geometry, atomic masses, and intramolecular forces [11 while the band intensities [2] reflect changes in dipole moment (infrared) or polarizabilities (Raman) which are caused during a vibrational displacement and are related to movement of electronic charges within the individual bonds. The mathematical basis for determining vibrational frequencies was well established as early as 1940 by Wilson [3] and others [4, 51. Applying the interpretation of vibrational spectra has become routine in the multitudinous disciplines of chemical literature [6–26]. Accounts of infrared and Raman spectra [27–29], collection of literature [30], and reasonable sets of intramolecular forces [31, 321 are now available for the prediction of normal frequencies of hydrocarbons.     

DLTS and in situ C–V analysis of trap parameters in swift 50 MeV Li3+ ion-irradiated Ni/SiO2/Si MOS capacitors

Ni/SiO₂/Si MOS structures were fabricated on n-type Si wafers and were irradiated with 50 MeV Li³⁺ ions with fluences ranging from 1×10¹⁰ to 1×10¹² ions/cm². High frequency C–V characteristics are studied in situ to estimate the build-up of fixed and oxide charges. The nature of the charge build-up with ion fluence is analyzed. Defect levels in bulk Si and its properties such as activation energy, capture cross-section, trap concentration and carrier lifetimes are studied using deep-level transient spectroscopy. Electron traps with energies ranging from 0.069 to 0.523 eV are observed in Li ion-irradiated devices. The dependence of series resistance, substrate doping and accumulation capacitance on Li ion fluence are clearly explained. The study of dielectric properties (tan δ and quality factor) confirms the degradation of the oxide layer to a greater extent due to ion irradiation.     

EPR and optical spectra of cupric ions doped in powder strontium maleate tetrahydrate and magnesium Bis (hydrogen maleate) hexahydrate

Abstract

EPR spectra of Cu²⁺ ions doped in a strontium maleate tetrahydrate and magnesium bis (hydrogen maleate) hexahydrate have been studied in X-band at room temperature and at liquid nitrogen temperature. Spin-Hamiltonian parameters have been calculated. Molecular orbital coefficients are obtained by correlating optical absorption data with EPR results.     

Temperature profiles in a two-component heterogeneous system heated with a cw laser

A formalism has been developed to calculate the steady-state temperature profiles induced by a cw laser in a composite system comprising a thick medium covered with a film of another medium. The analysis is carried out assuming that thermal and optical properties of the media are temperature-independent. A concept of the effective thermal conductivity for the system is introduced in terms of the maximum temperature rise. Temperature-distributions are numerically computed in typical cases for a circular Gaussian beam to illustrate dependence on film thickness, thermal conductivities and absorption coefficients of the media and size of the laser beam.     

Structural,electrical and optical properties of gamma irradiated methyl para-hydroxy benzoate single crystals

ABSTRACT

Nonlinear optical materials (NLO) have been garnering attention due to their role in optical data storage, optical communication and laser technology. Organic crystals have emerged as an extremely important class of NLO materials, since their NLO properties compare very well with traditional inorganic NLO materials like KCl, LiNbO₃, KDP (potassium dihydrogen phosphate), etc. They offer the additional advantage that they can be grown relatively inexpensively from solution close to room temperature, unlike the inorganic NLO materials which are grown from high temperature melts. In the present work, organic transparent single crystals of methyl para-hydroxy benzoate (MHB) were grown by slow evaporation solution growth technique (SEST) from aqueous solution at room temperature. The changes in structural, electrical and optical properties of gamma irradiated MHB single crystals were studied using X-ray diffraction (XRD), UV–Visible absorption spectroscopy, Photo-luminescence (PL), Fourier transform infrared (FTIR) spectroscopy and AC conductivity measurements at room temperature. The polished MHB single crystals were irradiated with gamma rays of doses 10 and 15 kilogray (kGy). From the XRD analysis, it was observed that gamma irradiation for these doses drastically decreases the crystallinity. The optical absorption constants were examined by UV-Visible absorption spectroscopy, measured over the wavelength range of 200–800?nm, at normal incidence. The optical band gap as estimated from the Tauc plot ((αhν)² vs hν) was found to be reduced with increasing gamma irradiation doses. PL spectra showed emission at wavelengths of 361?nm (3.43?eV) and 452?nm (2.74?eV), with enhanced intensities for the irradiated crystals. FTIR spectroscopy was utilised to identify the functional groups of MHB and indicated the rupture of specific types of bonds with gamma irradiation. Apart from that, the enhancement of AC conductivity with gamma irradiation was also observed for the gamma irradiated crystals.     

TDDFT Investigation of the Electronic Structures and Photophysical Properties of Fluorescent Extended Styryl Push-Pull Chromophores Containing Carbazole Unit

Push-pull chromophores attached to carbazole based π-conjugating spacers bearing N-alkylamino donors, cyanovinyl and carbethoxy acceptors have been studied by the means of UV-Visible measurements. The intramolecular charge transfer (ICT) of these π-conjugated systems has also been tested by investigating the ability of the solute molecules to undergo shifts in their fluorescence emission maxima with increasing solvent polarity. Density Functional Theory [B3LYP/6-31G(d)] and Time Dependent Density Functional Theory [TD-B3LYP/6-31G(d)] computations have been used to have more understanding of the structural, molecular, electronic and photophysical parameters of push-pull dyes. The largest wavelength difference between the experimental and computed electronic absorption maxima was 45 nm. For emission, a largest difference of 61 nm was observed. The ground state and excited state dipole moments in different solvents were determined using experimental solvatochromic data and computed Onsager radii. The dipole moments of the molecules in the excited state were observed to be higher than in the ground state.     

Linear Groups Over Integral Extensions of Semilocal Commutative Rings

Let K be an associative and commutative ring with 1, k a subring of K such that 1 ∈ k, K is an integral finitely generated extension of k, the element 2 invertible in k, and k is semilocal. The paper studies subgroups of the general linear group GL _n (K) with n ≥ 2 containing the special linear group SL _n (k).     

Optimal execution with weighted impact functions: a quadratic programming approach

In this paper, we develop optimal trading strategies for a risk averse investor by minimizing the expected cost and the risk of execution. Here we consider a law of motion for price which uses a convex combination of temporary and permanent market impact. In the special case of unconstrained problem for a risk neutral investor, we obtain a closed form solution for optimal trading strategies by using dynamic programming. For a general problem, we use a quadratic programming approach to get approximate dynamic optimal trading strategies. Further, numerical examples of optimal execution strategies are provided for illustration purposes.